material

CuSe2Cl

ID:

mp-31038

DOI:

10.17188/1205367


Tags: High pressure experimental phase Copper(I) diselenium(0) chloride

Material Details

Final Magnetic Moment
-0.002 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.432 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.04 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.789 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
GaTe (mp-542812) <0 0 1> <1 0 -1> 224.5
Mg (mp-153) <1 0 0> <1 0 0> 299.2
LiGaO2 (mp-5854) <1 1 0> <1 0 -1> 336.8
C (mp-48) <0 0 1> <1 0 -1> 168.4
MoSe2 (mp-1634) <1 0 0> <0 0 1> 154.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 179.5
C (mp-48) <1 0 0> <0 0 1> 38.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 239.3
AlN (mp-661) <1 0 1> <1 0 0> 179.5
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 299.2
ZnO (mp-2133) <0 0 1> <1 0 0> 299.2
Ni (mp-23) <1 1 0> <1 0 0> 119.7
C (mp-48) <1 1 0> <0 0 1> 231.0
TeO2 (mp-2125) <1 0 0> <1 0 -1> 280.7
CdS (mp-672) <1 0 1> <0 0 1> 231.0
GaN (mp-804) <0 0 1> <1 0 1> 250.5
NaCl (mp-22862) <1 0 0> <0 1 0> 255.4
TeO2 (mp-2125) <0 1 0> <1 0 -1> 280.7
SiO2 (mp-6930) <1 0 1> <1 0 -1> 280.7
ZrO2 (mp-2858) <1 1 -1> <1 0 -1> 280.7
Ag (mp-124) <1 1 0> <1 0 0> 299.2
Mg (mp-153) <1 0 1> <1 1 0> 208.1
Au (mp-81) <1 0 0> <1 0 -1> 336.8
InAs (mp-20305) <1 0 0> <1 0 0> 299.2
PbS (mp-21276) <1 1 1> <1 0 1> 250.5
TiO2 (mp-2657) <1 1 0> <1 0 -1> 280.7
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 307.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 299.2
Ga2O3 (mp-886) <1 1 0> <1 0 0> 299.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 307.9
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 299.2
LiF (mp-1138) <1 0 0> <1 0 0> 299.2
YAlO3 (mp-3792) <1 1 1> <1 0 1> 250.5
BN (mp-984) <1 0 0> <0 0 1> 38.5
SiC (mp-8062) <1 0 0> <1 0 0> 299.2
WSe2 (mp-1821) <1 0 1> <0 0 1> 154.0
SiO2 (mp-6930) <0 0 1> <1 0 0> 299.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 238.5
WSe2 (mp-1821) <0 0 1> <1 1 1> 238.5
Ga2O3 (mp-886) <1 0 1> <1 0 0> 179.5
Te2W (mp-22693) <1 0 0> <1 0 0> 299.2
MgAl2O4 (mp-3536) <1 1 0> <1 0 -1> 280.7
CdWO4 (mp-19387) <0 1 0> <1 1 1> 238.5
LiF (mp-1138) <1 1 0> <1 0 -1> 280.7
MgO (mp-1265) <1 0 0> <1 0 -1> 336.8
GdScO3 (mp-5690) <0 1 1> <1 0 1> 167.0
Ga2O3 (mp-886) <0 1 0> <0 1 1> 280.3
Ag (mp-124) <1 0 0> <1 0 -1> 336.8
Al (mp-134) <1 1 1> <0 0 1> 307.9
Ge (mp-32) <1 1 0> <1 0 -1> 280.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
5 2 4 0 -1 0
2 27 10 0 -0 0
4 10 43 0 -0 0
0 0 0 20 0 -0
-1 -0 -0 0 2 0
0 0 0 -0 0 1
Compliance Tensor Sij (10-12Pa-1)
210.8 -10.2 -18.8 0 74.4 0
-10.2 41.3 -8.4 0 -2.3 0
-18.8 -8.4 27.3 0 -5.7 0
0 0 0 50.2 0 8.1
74.4 -2.3 -5.7 0 597.9 0
0 0 0 8.1 0 1041.5
Shear Modulus GV
8 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
14.25
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GaAg(PSe3)2 (mp-654129) 0.6374 0.000 4
K2In3CuSe6 (mp-21713) 0.6593 0.000 4
K2Ga3CuSe6 (mp-10973) 0.6789 0.000 4
CuAs4S3Cl (mp-558199) 0.6144 0.005 4
RbCuSnS3 (mp-541407) 0.6638 0.000 4
GeS2 (mp-542613) 0.5057 0.007 2
BeCl2 (mp-569030) 0.6965 0.019 2
GeS2 (mp-553973) 0.5283 0.007 2
Ga2Te3 (mp-38970) 0.7032 0.000 2
Ga2Se3 (mp-1340) 0.6776 0.000 2
CuSe2Br (mp-29567) 0.2441 0.000 3
AgSe3I (mp-569052) 0.5023 0.013 3
CuTe2I (mp-31037) 0.3159 0.000 3
CuTe2Cl (mp-30971) 0.2979 0.000 3
CuTe2Br (mp-31036) 0.2680 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cl Cu_pv Se
Final Energy/Atom
-3.5151 eV
Corrected Energy
-56.2414 eV
-56.2414 eV = -56.2414 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 68292
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper(I) diselenium(0) chloride

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)